./iterations/neb0_image06_iter20_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:43:30
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.358 0.536 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.371 0.427 0.569- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.462 0.522 0.412- 39 1.10 37 1.10 38 1.10 8 1.86
4 0.583 0.347 0.309- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.520 0.387 0.463- 55 1.09 57 1.10 56 1.11 12 1.86
6 0.507 0.247 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.339 0.502 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.413 0.579 0.418- 20 1.67 19 1.68 1 1.86 3 1.86
9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.74
10 0.179 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.230 0.337 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.579 0.380 0.426- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.567 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.645 0.500 0.460- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.636 0.609 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.605 0.635 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.343 0.563 0.609- 33 0.98 7 1.65
18 0.287 0.480 0.526- 9 1.64 7 1.65
19 0.415 0.622 0.514- 40 0.97 8 1.68
20 0.414 0.630 0.330- 41 0.97 8 1.67
21 0.608 0.331 0.494- 54 0.98 12 1.65
22 0.601 0.456 0.431- 14 1.65 12 1.65
23 0.583 0.219 0.385- 61 0.97 13 1.68
24 0.597 0.221 0.211- 62 0.97 13 1.67
25 0.215 0.407 0.588- 9 1.74 10 1.75 11 1.76
26 0.231 0.350 0.411- 49 1.02 48 1.02 11 1.72
27 0.131 0.451 0.673- 50 1.02 51 1.02 10 1.73
28 0.629 0.582 0.487- 14 1.74 16 1.75 15 1.76
29 0.617 0.616 0.298- 69 1.02 70 1.02 16 1.72
30 0.689 0.629 0.634- 72 1.02 71 1.02 15 1.72
31 0.358 0.495 0.373- 1 1.10
32 0.333 0.573 0.401- 1 1.10
33 0.367 0.595 0.596- 17 0.98
34 0.368 0.386 0.521- 2 1.10
35 0.359 0.408 0.634- 2 1.10
36 0.407 0.438 0.578- 2 1.10
37 0.494 0.548 0.412- 3 1.10
38 0.461 0.491 0.352- 3 1.10
39 0.462 0.489 0.470- 3 1.10
40 0.441 0.652 0.524- 19 0.97
41 0.442 0.638 0.302- 20 0.97
42 0.229 0.532 0.635- 9 1.49
43 0.209 0.513 0.479- 9 1.49
44 0.166 0.331 0.688- 10 1.49
45 0.202 0.427 0.762- 10 1.49
46 0.276 0.316 0.549- 11 1.49
47 0.197 0.284 0.545- 11 1.49
48 0.258 0.374 0.383- 26 1.02
49 0.203 0.360 0.377- 26 1.02
50 0.131 0.499 0.697- 27 1.02
51 0.108 0.445 0.623- 27 1.02
52 0.564 0.379 0.263- 4 1.10
53 0.619 0.352 0.289- 4 1.10
54 0.606 0.284 0.476- 21 0.98
55 0.502 0.419 0.417- 5 1.09
56 0.518 0.410 0.530- 5 1.11
57 0.503 0.338 0.466- 5 1.10
58 0.497 0.194 0.263- 6 1.10
59 0.497 0.272 0.204- 6 1.10
60 0.486 0.270 0.320- 6 1.10
61 0.585 0.171 0.383- 23 0.97
62 0.584 0.217 0.152- 24 0.97
63 0.667 0.472 0.540- 14 1.49
64 0.677 0.500 0.383- 14 1.49
65 0.608 0.671 0.603- 15 1.49
66 0.620 0.556 0.658- 15 1.49
67 0.556 0.635 0.415- 16 1.50
68 0.623 0.704 0.425- 16 1.49
69 0.600 0.578 0.268- 29 1.02
70 0.648 0.620 0.274- 29 1.02
71 0.710 0.592 0.651- 30 1.02
72 0.706 0.668 0.606- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.358454670 0.535647150 0.423008840
0.371182480 0.426536460 0.569429910
0.462149560 0.522326260 0.411903540
0.583457160 0.347140310 0.308829530
0.520341560 0.386828330 0.463351810
0.506539610 0.247453810 0.267301960
0.339499160 0.502466580 0.534098630
0.413161240 0.579101320 0.418308810
0.234274860 0.486069070 0.556681800
0.178636120 0.403097370 0.680037810
0.230230180 0.337406210 0.524146650
0.579324180 0.379911290 0.426144200
0.567422390 0.258074020 0.290897010
0.644919870 0.500407950 0.459633980
0.635979790 0.609341720 0.597063100
0.605497360 0.635269800 0.407695630
0.342832350 0.562708200 0.609325540
0.286646470 0.480356620 0.526078510
0.415240850 0.622408060 0.514345590
0.413642070 0.629741560 0.330169990
0.608085600 0.331233310 0.494151120
0.601180350 0.455652940 0.430849840
0.582547330 0.219388960 0.385208790
0.597168620 0.221225270 0.210962590
0.214648070 0.407409070 0.588149450
0.231457670 0.349633730 0.410501870
0.131098990 0.451368400 0.672891780
0.629371130 0.581529960 0.486503720
0.616669700 0.615792170 0.298126940
0.688796170 0.629251370 0.633587330
0.358186010 0.495194390 0.372992240
0.333456530 0.572604930 0.400946940
0.366587410 0.594933000 0.596212420
0.367844230 0.385527190 0.520965180
0.358518340 0.408465200 0.633940460
0.406883790 0.437515190 0.577704330
0.494409280 0.548484000 0.411893080
0.460625720 0.490864800 0.351737680
0.462195270 0.489008210 0.469890370
0.440675230 0.651501570 0.524137500
0.442439430 0.637512170 0.302442290
0.228545900 0.531786300 0.634628910
0.208810540 0.512709810 0.478934630
0.165777460 0.331397490 0.688195420
0.201697390 0.427494640 0.761911940
0.276163510 0.315733560 0.549051760
0.197101040 0.284005340 0.544506630
0.257875410 0.373770950 0.382658450
0.202984000 0.360472660 0.376604550
0.130932120 0.499001530 0.696552650
0.108455920 0.445445660 0.623071730
0.563983070 0.378938670 0.262995460
0.618731130 0.352287020 0.289182560
0.605803280 0.284235900 0.476497060
0.502088980 0.418872440 0.416994280
0.518416180 0.410238970 0.529967920
0.502954310 0.338379420 0.465727670
0.497247360 0.194317000 0.262736460
0.497229660 0.271570460 0.203950580
0.486147410 0.270272150 0.320157080
0.585459840 0.171092490 0.382932710
0.583935530 0.217051800 0.152313400
0.666996260 0.471797030 0.540237460
0.676651550 0.500176970 0.382904510
0.608432580 0.671302800 0.603409130
0.619591020 0.556329820 0.658384400
0.555727030 0.634547580 0.415124000
0.622513370 0.704197690 0.425477180
0.600245090 0.577606000 0.267804400
0.648227120 0.619584680 0.273672670
0.710107210 0.591904790 0.651109310
0.705723890 0.668216780 0.606142610
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568
dimension x,y,z NGX = 150 NGY = 98 NGZ = 80
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160
support grid NGXF= 300 NGYF= 196 NGZF= 160
ions per type = 6 10 8 6 42
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 28.09 16.00 14.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 184.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386
Thomas-Fermi vector in A = 1.426660
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 37
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.35845467 0.53564715 0.42300884
0.37118248 0.42653646 0.56942991
0.46214956 0.52232626 0.41190354
0.58345716 0.34714031 0.30882953
0.52034156 0.38682833 0.46335181
0.50653961 0.24745381 0.26730196
0.33949916 0.50246658 0.53409863
0.41316124 0.57910132 0.41830881
0.23427486 0.48606907 0.55668180
0.17863612 0.40309737 0.68003781
0.23023018 0.33740621 0.52414665
0.57932418 0.37991129 0.42614420
0.56742239 0.25807402 0.29089701
0.64491987 0.50040795 0.45963398
0.63597979 0.60934172 0.59706310
0.60549736 0.63526980 0.40769563
0.34283235 0.56270820 0.60932554
0.28664647 0.48035662 0.52607851
0.41524085 0.62240806 0.51434559
0.41364207 0.62974156 0.33016999
0.60808560 0.33123331 0.49415112
0.60118035 0.45565294 0.43084984
0.58254733 0.21938896 0.38520879
0.59716862 0.22122527 0.21096259
0.21464807 0.40740907 0.58814945
0.23145767 0.34963373 0.41050187
0.13109899 0.45136840 0.67289178
0.62937113 0.58152996 0.48650372
0.61666970 0.61579217 0.29812694
0.68879617 0.62925137 0.63358733
0.35818601 0.49519439 0.37299224
0.33345653 0.57260493 0.40094694
0.36658741 0.59493300 0.59621242
0.36784423 0.38552719 0.52096518
0.35851834 0.40846520 0.63394046
0.40688379 0.43751519 0.57770433
0.49440928 0.54848400 0.41189308
0.46062572 0.49086480 0.35173768
0.46219527 0.48900821 0.46989037
0.44067523 0.65150157 0.52413750
0.44243943 0.63751217 0.30244229
0.22854590 0.53178630 0.63462891
0.20881054 0.51270981 0.47893463
0.16577746 0.33139749 0.68819542
0.20169739 0.42749464 0.76191194
0.27616351 0.31573356 0.54905176
0.19710104 0.28400534 0.54450663
0.25787541 0.37377095 0.38265845
0.20298400 0.36047266 0.37660455
0.13093212 0.49900153 0.69655265
0.10845592 0.44544566 0.62307173
0.56398307 0.37893867 0.26299546
0.61873113 0.35228702 0.28918256
0.60580328 0.28423590 0.47649706
0.50208898 0.41887244 0.41699428
0.51841618 0.41023897 0.52996792
0.50295431 0.33837942 0.46572767
0.49724736 0.19431700 0.26273646
0.49722966 0.27157046 0.20395058
0.48614741 0.27027215 0.32015708
0.58545984 0.17109249 0.38293271
0.58393553 0.21705180 0.15231340
0.66699626 0.47179703 0.54023746
0.67665155 0.50017697 0.38290451
0.60843258 0.67130280 0.60340913
0.61959102 0.55632982 0.65838440
0.55572703 0.63454758 0.41512400
0.62251337 0.70419769 0.42547718
0.60024509 0.57760600 0.26780440
0.64822712 0.61958468 0.27367267
0.71010721 0.59190479 0.65110931
0.70572389 0.66821678 0.60614261
position of ions in cartesian coordinates (Angst):
10.75364010 10.71294300 6.34513260
11.13547440 8.53072920 8.54144865
13.86448680 10.44652520 6.17855310
17.50371480 6.94280620 4.63244295
15.61024680 7.73656660 6.95027715
15.19618830 4.94907620 4.00952940
10.18497480 10.04933160 8.01147945
12.39483720 11.58202640 6.27463215
7.02824580 9.72138140 8.35022700
5.35908360 8.06194740 10.20056715
6.90690540 6.74812420 7.86219975
17.37972540 7.59822580 6.39216300
17.02267170 5.16148040 4.36345515
19.34759610 10.00815900 6.89450970
19.07939370 12.18683440 8.95594650
18.16492080 12.70539600 6.11543445
10.28497050 11.25416400 9.13988310
8.59939410 9.60713240 7.89117765
12.45722550 12.44816120 7.71518385
12.40926210 12.59483120 4.95254985
18.24256800 6.62466620 7.41226680
18.03541050 9.11305880 6.46274760
17.47641990 4.38777920 5.77813185
17.91505860 4.42450540 3.16443885
6.43944210 8.14818140 8.82224175
6.94373010 6.99267460 6.15752805
3.93296970 9.02736800 10.09337670
18.88113390 11.63059920 7.29755580
18.50009100 12.31584340 4.47190410
20.66388510 12.58502740 9.50380995
10.74558030 9.90388780 5.59488360
10.00369590 11.45209860 6.01420410
10.99762230 11.89866000 8.94318630
11.03532690 7.71054380 7.81447770
10.75555020 8.16930400 9.50910690
12.20651370 8.75030380 8.66556495
14.83227840 10.96968000 6.17839620
13.81877160 9.81729600 5.27606520
13.86585810 9.78016420 7.04835555
13.22025690 13.03003140 7.86206250
13.27318290 12.75024340 4.53663435
6.85637700 10.63572600 9.51943365
6.26431620 10.25419620 7.18401945
4.97332380 6.62794980 10.32293130
6.05092170 8.54989280 11.42867910
8.28490530 6.31467120 8.23577640
5.91303120 5.68010680 8.16759945
7.73626230 7.47541900 5.73987675
6.08952000 7.20945320 5.64906825
3.92796360 9.98003060 10.44828975
3.25367760 8.90891320 9.34607595
16.91949210 7.57877340 3.94493190
18.56193390 7.04574040 4.33773840
18.17409840 5.68471800 7.14745590
15.06266940 8.37744880 6.25491420
15.55248540 8.20477940 7.94951880
15.08862930 6.76758840 6.98591505
14.91742080 3.88634000 3.94104690
14.91688980 5.43140920 3.05925870
14.58442230 5.40544300 4.80235620
17.56379520 3.42184980 5.74399065
17.51806590 4.34103600 2.28470100
20.00988780 9.43594060 8.10356190
20.29954650 10.00353940 5.74356765
18.25297740 13.42605600 9.05113695
18.58773060 11.12659640 9.87576600
16.67181090 12.69095160 6.22686000
18.67540110 14.08395380 6.38215770
18.00735270 11.55212000 4.01706600
19.44681360 12.39169360 4.10509005
21.30321630 11.83809580 9.76663965
21.17171670 13.36433560 9.09213915
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1508474. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2401
Maximum index for augmentation-charges 4248 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1620711E+04 (-0.4228355E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -20794.17852559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96995451
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01821755
eigenvalues EBANDS = -932.29750221
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1620.71091124 eV
energy without entropy = 1620.69269369 energy(sigma->0) = 1620.70483873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319626E+04 (-0.1241224E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -20794.17852559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96995451
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00757908
eigenvalues EBANDS = -2251.91245893
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.08531605 eV
energy without entropy = 301.07773697 energy(sigma->0) = 301.08278969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6590909E+03 (-0.6549434E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -20794.17852559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96995451
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01332049
eigenvalues EBANDS = -2911.00905173
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.00553533 eV
energy without entropy = -358.01885582 energy(sigma->0) = -358.00997549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7524778E+02 (-0.7497382E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -20794.17852559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96995451
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03008826
eigenvalues EBANDS = -2986.27359462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.25331046 eV
energy without entropy = -433.28339872 energy(sigma->0) = -433.26333988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1688232E+01 (-0.1685823E+01)
number of electron 184.0000006 magnetization
augmentation part 8.2924755 magnetization
Broyden mixing:
rms(total) = 0.42682E+01 rms(broyden)= 0.42656E+01
rms(prec ) = 0.44283E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -20794.17852559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96995451
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03027707
eigenvalues EBANDS = -2987.96201581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.94154283 eV
energy without entropy = -434.97181990 energy(sigma->0) = -434.95163519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4601608E+02 (-0.1505933E+02)
number of electron 184.0000003 magnetization
augmentation part 6.3936672 magnetization
Broyden mixing:
rms(total) = 0.20862E+01 rms(broyden)= 0.20854E+01
rms(prec ) = 0.21240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -21220.62946515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.30277741
PAW double counting = 10132.91430575 -9987.43015489
entropy T*S EENTRO = 0.04416488
eigenvalues EBANDS = -2535.71761405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.92546565 eV
energy without entropy = -388.96963053 energy(sigma->0) = -388.94018727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3489524E+01 (-0.1257702E+01)
number of electron 184.0000003 magnetization
augmentation part 6.1027261 magnetization
Broyden mixing:
rms(total) = 0.10422E+01 rms(broyden)= 0.10420E+01
rms(prec ) = 0.10673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
1.2876 1.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -21360.45258498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.48705016
PAW double counting = 15046.85716592 -14902.08835209
entropy T*S EENTRO = 0.04647525
eigenvalues EBANDS = -2399.87621590
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.43594125 eV
energy without entropy = -385.48241650 energy(sigma->0) = -385.45143300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1417542E+01 (-0.2743599E+00)
number of electron 184.0000003 magnetization
augmentation part 6.1964016 magnetization
Broyden mixing:
rms(total) = 0.43269E+00 rms(broyden)= 0.43261E+00
rms(prec ) = 0.45106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4642
2.2503 1.0712 1.0712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -21431.02524489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.46781547
PAW double counting = 17279.97726443 -17135.42680837
entropy T*S EENTRO = 0.02167698
eigenvalues EBANDS = -2331.62362313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.01839912 eV
energy without entropy = -384.04007610 energy(sigma->0) = -384.02562478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5705726E+00 (-0.6294912E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1682524 magnetization
Broyden mixing:
rms(total) = 0.10193E+00 rms(broyden)= 0.10181E+00
rms(prec ) = 0.12164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3749
2.2941 1.0065 1.0065 1.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -21510.22610264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.57682942
PAW double counting = 18939.43640693 -18795.18209134
entropy T*S EENTRO = 0.03510684
eigenvalues EBANDS = -2255.67849610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44782650 eV
energy without entropy = -383.48293334 energy(sigma->0) = -383.45952878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5094667E-01 (-0.2012517E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1563459 magnetization
Broyden mixing:
rms(total) = 0.81470E-01 rms(broyden)= 0.81341E-01
rms(prec ) = 0.96626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
2.2394 1.3732 1.0272 1.0272 0.6273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -21531.43403325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20647271
PAW double counting = 19043.37050855 -18899.08009656
entropy T*S EENTRO = 0.04017234
eigenvalues EBANDS = -2235.09042401
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39687983 eV
energy without entropy = -383.43705217 energy(sigma->0) = -383.41027061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2356694E-01 (-0.3772282E-02)
number of electron 184.0000004 magnetization
augmentation part 6.1544273 magnetization
Broyden mixing:
rms(total) = 0.59286E-01 rms(broyden)= 0.59236E-01
rms(prec ) = 0.73742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
2.2986 1.1627 1.1627 1.2650 0.9820 0.7017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -21541.56573406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38502041
PAW double counting = 19024.18987386 -18879.85357132
entropy T*S EENTRO = 0.04363321
eigenvalues EBANDS = -2225.16305539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37331289 eV
energy without entropy = -383.41694611 energy(sigma->0) = -383.38785730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) : 0.6561833E-02 (-0.1289098E-01)
number of electron 184.0000003 magnetization
augmentation part 6.1538134 magnetization
Broyden mixing:
rms(total) = 0.66792E-01 rms(broyden)= 0.66610E-01
rms(prec ) = 0.80081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
2.1972 2.1972 1.1595 1.1595 0.9381 0.5787 0.5787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -21554.10099971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64899874
PAW double counting = 19043.79441408 -18899.42596768
entropy T*S EENTRO = 0.03867858
eigenvalues EBANDS = -2212.91239547
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36675106 eV
energy without entropy = -383.40542964 energy(sigma->0) = -383.37964392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1620306E-01 (-0.6733061E-02)
number of electron 184.0000004 magnetization
augmentation part 6.1544520 magnetization
Broyden mixing:
rms(total) = 0.48268E-01 rms(broyden)= 0.48005E-01
rms(prec ) = 0.57952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
2.5142 2.5142 1.0954 1.0954 0.9433 0.9433 0.4893 0.4893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -21568.82424188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88533082
PAW double counting = 19015.24714591 -18870.82259379
entropy T*S EENTRO = 0.04483646
eigenvalues EBANDS = -2198.47154592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35054800 eV
energy without entropy = -383.39538446 energy(sigma->0) = -383.36549349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1369782E-02 (-0.6611450E-02)
number of electron 184.0000003 magnetization
augmentation part 6.1514200 magnetization
Broyden mixing:
rms(total) = 0.51691E-01 rms(broyden)= 0.51446E-01
rms(prec ) = 0.60599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2430
2.9156 2.5688 1.0869 1.0869 1.0112 0.7891 0.7891 0.4699 0.4699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -21579.49487438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07729836
PAW double counting = 19013.32056008 -18868.87836922
entropy T*S EENTRO = 0.04254053
eigenvalues EBANDS = -2188.00685399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34917822 eV
energy without entropy = -383.39171875 energy(sigma->0) = -383.36335839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3476655E-02 (-0.5227063E-02)
number of electron 184.0000004 magnetization
augmentation part 6.1498666 magnetization
Broyden mixing:
rms(total) = 0.46864E-01 rms(broyden)= 0.46592E-01
rms(prec ) = 0.52992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1557
2.9017 2.5969 1.0901 1.0901 1.0068 0.8458 0.8458 0.4509 0.4509 0.2785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -21588.37766049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19488295
PAW double counting = 18992.27510657 -18847.81785732
entropy T*S EENTRO = 0.04351540
eigenvalues EBANDS = -2179.26116237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35265487 eV
energy without entropy = -383.39617027 energy(sigma->0) = -383.36716001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2907816E-02 (-0.1814883E-02)
number of electron 184.0000004 magnetization
augmentation part 6.1487034 magnetization
Broyden mixing:
rms(total) = 0.32080E-01 rms(broyden)= 0.31998E-01
rms(prec ) = 0.37635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
3.2068 2.5405 1.2244 1.2244 1.0456 1.0456 0.6095 0.6095 0.5076 0.5076
0.3863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -21590.65461114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21101259
PAW double counting = 18986.74682657 -18842.28947185
entropy T*S EENTRO = 0.04370385
eigenvalues EBANDS = -2177.00354311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35556269 eV
energy without entropy = -383.39926654 energy(sigma->0) = -383.37013064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.8244490E-02 (-0.8841805E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1485152 magnetization
Broyden mixing:
rms(total) = 0.26684E-01 rms(broyden)= 0.26625E-01
rms(prec ) = 0.30889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
3.7058 2.5493 1.8605 1.3391 1.0523 1.0523 0.8633 0.7034 0.7034 0.4871
0.4871 0.3505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -21596.83299049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26650035
PAW double counting = 18977.22291597 -18832.76062842
entropy T*S EENTRO = 0.04291899
eigenvalues EBANDS = -2170.89304398
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36380718 eV
energy without entropy = -383.40672617 energy(sigma->0) = -383.37811351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1224936E-01 (-0.4423037E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1479941 magnetization
Broyden mixing:
rms(total) = 0.12785E-01 rms(broyden)= 0.12689E-01
rms(prec ) = 0.14867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3142
4.5544 2.4853 2.1300 1.1260 1.1260 1.0862 1.0862 0.7078 0.7078 0.7483
0.4894 0.4894 0.3477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -21604.79329695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32375933
PAW double counting = 18966.84019521 -18822.37676096
entropy T*S EENTRO = 0.04095010
eigenvalues EBANDS = -2163.00142367
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37605654 eV
energy without entropy = -383.41700664 energy(sigma->0) = -383.38970657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5738316E-02 (-0.1209911E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1484945 magnetization
Broyden mixing:
rms(total) = 0.10071E-01 rms(broyden)= 0.10069E-01
rms(prec ) = 0.11602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3437
4.8714 2.4511 2.4511 1.1745 1.1745 1.0803 1.0803 0.9793 0.7884 0.7211
0.7211 0.4852 0.4852 0.3485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -21608.00402735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34163998
PAW double counting = 18962.16384381 -18817.69694487
entropy T*S EENTRO = 0.04114275
eigenvalues EBANDS = -2159.81796958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38179486 eV
energy without entropy = -383.42293761 energy(sigma->0) = -383.39550911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.7776689E-02 (-0.7382718E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1481728 magnetization
Broyden mixing:
rms(total) = 0.81780E-02 rms(broyden)= 0.81496E-02
rms(prec ) = 0.95241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4449
5.9291 2.7615 2.4728 1.3921 1.3921 1.2158 1.0653 1.0653 0.7097 0.7097
0.8859 0.7547 0.4859 0.4859 0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -21609.98530220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34547258
PAW double counting = 18967.20492500 -18822.73902731
entropy T*S EENTRO = 0.04062255
eigenvalues EBANDS = -2157.84678255
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38957154 eV
energy without entropy = -383.43019409 energy(sigma->0) = -383.40311239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6641087E-02 (-0.6599794E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1482818 magnetization
Broyden mixing:
rms(total) = 0.29741E-02 rms(broyden)= 0.29390E-02
rms(prec ) = 0.36708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
6.4036 2.8758 2.3947 1.4115 1.4115 1.2630 1.0995 1.0995 0.9926 0.9926
0.7067 0.7067 0.7779 0.4858 0.4858 0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -21611.62385726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34074848
PAW double counting = 18968.88011051 -18824.41272415
entropy T*S EENTRO = 0.04072030
eigenvalues EBANDS = -2156.21173091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39621263 eV
energy without entropy = -383.43693294 energy(sigma->0) = -383.40978607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3681812E-02 (-0.1918140E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1483243 magnetization
Broyden mixing:
rms(total) = 0.21719E-02 rms(broyden)= 0.21710E-02
rms(prec ) = 0.27331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5488
6.9826 3.4336 2.3615 2.1228 1.3953 1.3953 1.0436 1.0436 1.1296 1.1296
0.7074 0.7074 0.7785 0.7785 0.4859 0.4859 0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -21612.07225098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33476151
PAW double counting = 18969.09701196 -18824.62883128
entropy T*S EENTRO = 0.04060964
eigenvalues EBANDS = -2155.76171568
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39989444 eV
energy without entropy = -383.44050408 energy(sigma->0) = -383.41343099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3827100E-02 (-0.3567945E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1480644 magnetization
Broyden mixing:
rms(total) = 0.29309E-02 rms(broyden)= 0.29238E-02
rms(prec ) = 0.32511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5647
7.4395 3.6638 2.3225 2.3225 1.4046 1.4046 1.1529 1.1529 1.0282 1.0282
0.7085 0.7085 0.8781 0.8150 0.8150 0.4859 0.4859 0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -21612.46313946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32957480
PAW double counting = 18971.99669946 -18827.52890797
entropy T*S EENTRO = 0.04051722
eigenvalues EBANDS = -2155.36898599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40372154 eV
energy without entropy = -383.44423877 energy(sigma->0) = -383.41722728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.8646245E-03 (-0.4476202E-05)
number of electron 184.0000004 magnetization
augmentation part 6.1480935 magnetization
Broyden mixing:
rms(total) = 0.21042E-02 rms(broyden)= 0.21017E-02
rms(prec ) = 0.23217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6167
7.8583 4.1629 2.4703 2.4703 1.5234 1.5234 1.2017 1.2017 1.0360 1.0360
1.0764 0.7090 0.7090 0.8683 0.7753 0.7753 0.4859 0.4859 0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -21612.52021484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32673451
PAW double counting = 18971.85050202 -18827.38228131
entropy T*S EENTRO = 0.04056568
eigenvalues EBANDS = -2155.31041262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40458617 eV
energy without entropy = -383.44515185 energy(sigma->0) = -383.41810806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1106168E-02 (-0.8423968E-05)
number of electron 184.0000004 magnetization
augmentation part 6.1481685 magnetization
Broyden mixing:
rms(total) = 0.82032E-03 rms(broyden)= 0.81532E-03
rms(prec ) = 0.92721E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6357
8.2827 4.5965 2.5705 2.5705 1.4071 1.4071 1.2169 1.2169 1.2737 1.0208
1.0208 0.7087 0.7087 0.8574 0.8574 0.8395 0.8395 0.4859 0.4859 0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -21612.53929556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32440709
PAW double counting = 18971.50588714 -18827.03743576
entropy T*S EENTRO = 0.04051218
eigenvalues EBANDS = -2155.29028782
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40569234 eV
energy without entropy = -383.44620451 energy(sigma->0) = -383.41919639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3100010E-03 (-0.2860039E-05)
number of electron 184.0000004 magnetization
augmentation part 6.1481349 magnetization
Broyden mixing:
rms(total) = 0.72110E-03 rms(broyden)= 0.71554E-03
rms(prec ) = 0.78883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6174
8.3559 4.6443 2.5887 2.5887 1.3414 1.3414 1.4584 1.4584 1.0563 1.0563
1.0566 0.9527 0.9527 0.7087 0.7087 0.8768 0.7497 0.7497 0.4859 0.4859
0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -21612.55777124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32457905
PAW double counting = 18971.46660010 -18826.99825150
entropy T*S EENTRO = 0.04048294
eigenvalues EBANDS = -2155.27216209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40600234 eV
energy without entropy = -383.44648528 energy(sigma->0) = -383.41949665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1308446E-03 (-0.7566567E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1480749 magnetization
Broyden mixing:
rms(total) = 0.74281E-03 rms(broyden)= 0.74220E-03
rms(prec ) = 0.80764E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6568
8.5260 5.1026 2.6395 2.6395 1.6756 1.6756 1.7221 0.9837 0.9837 1.1524
1.1524 1.0728 1.0728 0.7085 0.7085 0.8808 0.8808 0.7766 0.7766 0.4859
0.4859 0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -21612.55156007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32452308
PAW double counting = 18971.30983350 -18826.84150034
entropy T*S EENTRO = 0.04047897
eigenvalues EBANDS = -2155.27842872
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40613318 eV
energy without entropy = -383.44661215 energy(sigma->0) = -383.41962617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1654821E-03 (-0.6131498E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1480726 magnetization
Broyden mixing:
rms(total) = 0.46041E-03 rms(broyden)= 0.46025E-03
rms(prec ) = 0.50307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6863
8.6953 5.4200 3.0552 2.6361 2.2357 1.5546 1.5546 1.0880 1.0880 1.1789
1.1789 1.0136 1.0136 0.7086 0.7086 0.9759 0.9759 0.8223 0.7807 0.7807
0.4859 0.4859 0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -21612.53901816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32434736
PAW double counting = 18971.17374817 -18826.70541427
entropy T*S EENTRO = 0.04046199
eigenvalues EBANDS = -2155.29094416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40629866 eV
energy without entropy = -383.44676065 energy(sigma->0) = -383.41978599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7877718E-04 (-0.7729926E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1480807 magnetization
Broyden mixing:
rms(total) = 0.23321E-03 rms(broyden)= 0.23052E-03
rms(prec ) = 0.26237E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6886
8.7634 5.6668 3.2323 2.5236 1.9050 1.9050 1.4745 1.4745 1.0982 1.0982
1.1935 1.1935 1.0421 1.0421 0.7086 0.7086 0.4859 0.4859 0.9702 0.8314
0.8314 0.7716 0.7716 0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -21612.53304982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32434850
PAW double counting = 18970.95138393 -18826.48304869
entropy T*S EENTRO = 0.04045368
eigenvalues EBANDS = -2155.29698544
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40637744 eV
energy without entropy = -383.44683112 energy(sigma->0) = -383.41986200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2905003E-04 (-0.1840998E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1480858 magnetization
Broyden mixing:
rms(total) = 0.23000E-03 rms(broyden)= 0.22983E-03
rms(prec ) = 0.25901E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7005
8.8279 5.8114 3.4365 2.4392 2.2976 2.0053 1.5364 1.5364 1.1103 1.1103
1.1873 1.1873 0.7086 0.7086 1.0091 1.0091 0.9311 0.9311 0.9178 0.9178
0.7868 0.7868 0.4859 0.4859 0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -21612.52800692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32432891
PAW double counting = 18970.95080147 -18826.48248767
entropy T*S EENTRO = 0.04044377
eigenvalues EBANDS = -2155.30200644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40640649 eV
energy without entropy = -383.44685026 energy(sigma->0) = -383.41988775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1767481E-04 (-0.9068227E-07)
number of electron 184.0000004 magnetization
augmentation part 6.1480877 magnetization
Broyden mixing:
rms(total) = 0.19288E-03 rms(broyden)= 0.19244E-03
rms(prec ) = 0.21036E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7305
8.9266 6.0227 3.6133 2.5198 2.5198 2.1181 1.7764 1.7764 1.1435 1.1435
1.1832 1.1832 1.2026 0.7086 0.7086 0.4859 0.4859 0.3479 1.0421 1.0421
0.9035 0.9035 0.8651 0.8025 0.8025 0.7661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -21612.52647617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32435321
PAW double counting = 18970.95511412 -18826.48681068
entropy T*S EENTRO = 0.04042437
eigenvalues EBANDS = -2155.30354940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40642416 eV
energy without entropy = -383.44684853 energy(sigma->0) = -383.41989895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1445430E-04 (-0.6247292E-07)
number of electron 184.0000004 magnetization
augmentation part 6.1480874 magnetization
Broyden mixing:
rms(total) = 0.14584E-03 rms(broyden)= 0.14570E-03
rms(prec ) = 0.15941E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7669
9.0917 6.4028 4.1763 2.6238 2.6238 2.1658 1.7888 1.7888 1.1138 1.1138
1.3009 1.3009 1.2087 1.2087 0.7086 0.7086 0.3479 0.4859 0.4859 1.0208
1.0208 0.9767 0.8200 0.8200 0.8390 0.7813 0.7813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -21612.52223616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32433814
PAW double counting = 18970.98531504 -18826.51702181
entropy T*S EENTRO = 0.04041377
eigenvalues EBANDS = -2155.30776799
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40643862 eV
energy without entropy = -383.44685239 energy(sigma->0) = -383.41990987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8492852E-05 (-0.7240191E-07)
number of electron 184.0000004 magnetization
augmentation part 6.1480874 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15277.34881480
-Hartree energ DENC = -21612.51778428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32433602
PAW double counting = 18971.01112873 -18826.54283567
entropy T*S EENTRO = 0.04040605
eigenvalues EBANDS = -2155.31221836
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40644711 eV
energy without entropy = -383.44685316 energy(sigma->0) = -383.41991579
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.6181 2 -57.5341 3 -57.8656 4 -57.7121 5 -57.5426
6 -58.0414 7 -93.1814 8 -93.4412 9 -93.3011 10 -93.0181
11 -92.9690 12 -93.2241 13 -93.6089 14 -93.2991 15 -93.0411
16 -93.1789 17 -79.4802 18 -79.9251 19 -80.4005 20 -80.1418
21 -79.5605 22 -79.9487 23 -80.5237 24 -80.2988 25 -72.1858
26 -72.3626 27 -72.5091 28 -72.1546 29 -72.6385 30 -72.4060
31 -41.7256 32 -41.6576 33 -43.5257 34 -41.3476 35 -41.2930
36 -41.3780 37 -41.7257 38 -41.7821 39 -41.7162 40 -44.7395
41 -44.5476 42 -40.0583 43 -39.9586 44 -40.0214 45 -40.0145
46 -39.9227 47 -40.0009 48 -43.0690 49 -43.0892 50 -43.2014
51 -43.2184 52 -41.8484 53 -41.7538 54 -43.6520 55 -41.4879
56 -41.3670 57 -41.4451 58 -41.8237 59 -41.8791 60 -41.8118
61 -44.8354 62 -44.7379 63 -40.0802 64 -40.0105 65 -40.1140
66 -40.0908 67 -40.1548 68 -40.1539 69 -43.3562 70 -43.3144
71 -43.1266 72 -43.1448
E-fermi : -5.3578 XC(G=0): -1.0323 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0839 2.00000
2 -24.9047 2.00000
3 -24.5208 2.00000
4 -24.4052 2.00000
5 -24.2804 2.00000
6 -24.2138 2.00000
7 -23.7597 2.00000
8 -23.6885 2.00000
9 -20.8271 2.00000
10 -20.6937 2.00000
11 -20.5614 2.00000
12 -20.5072 2.00000
13 -19.8001 2.00000
14 -19.7458 2.00000
15 -17.3641 2.00000
16 -17.2710 2.00000
17 -16.8846 2.00000
18 -16.7351 2.00000
19 -16.4367 2.00000
20 -16.3299 2.00000
21 -13.7483 2.00000
22 -13.7309 2.00000
23 -13.4717 2.00000
24 -13.3040 2.00000
25 -13.0260 2.00000
26 -12.9814 2.00000
27 -12.5539 2.00000
28 -12.4151 2.00000
29 -12.3833 2.00000
30 -12.3354 2.00000
31 -11.8266 2.00000
32 -11.7666 2.00000
33 -11.7281 2.00000
34 -11.6164 2.00000
35 -11.5423 2.00000
36 -11.4782 2.00000
37 -10.7352 2.00000
38 -10.6498 2.00000
39 -10.3412 2.00000
40 -10.2930 2.00000
41 -10.0797 2.00000
42 -10.0084 2.00000
43 -9.8973 2.00000
44 -9.8408 2.00000
45 -9.8141 2.00000
46 -9.8119 2.00000
47 -9.7320 2.00000
48 -9.6564 2.00000
49 -9.5322 2.00000
50 -9.5096 2.00000
51 -9.4072 2.00000
52 -9.3631 2.00000
53 -9.2398 2.00000
54 -9.1882 2.00000
55 -9.1465 2.00000
56 -9.1219 2.00000
57 -8.8560 2.00000
58 -8.8180 2.00000
59 -8.7590 2.00000
60 -8.6821 2.00000
61 -8.6469 2.00000
62 -8.4810 2.00000
63 -8.3361 2.00000
64 -8.2635 2.00000
65 -8.2311 2.00000
66 -8.1569 2.00000
67 -8.0504 2.00000
68 -8.0080 2.00000
69 -7.8671 2.00000
70 -7.7830 2.00000
71 -7.7386 2.00000
72 -7.5730 2.00000
73 -7.4952 2.00000
74 -7.4196 2.00000
75 -7.3480 2.00000
76 -7.2639 2.00000
77 -7.2144 2.00000
78 -7.1662 2.00000
79 -7.0733 2.00000
80 -7.0307 2.00000
81 -6.8782 2.00000
82 -6.8387 2.00000
83 -6.7373 2.00000
84 -6.6116 2.00000
85 -6.2739 2.00000
86 -6.2691 2.00000
87 -6.0453 2.00001
88 -6.0137 2.00004
89 -5.8136 2.00587
90 -5.5843 2.06798
91 -5.5420 2.02976
92 -5.4913 1.89635
93 -0.9501 -0.00000
94 -0.7087 -0.00000
95 -0.5689 -0.00000
96 -0.4744 -0.00000
97 -0.3007 -0.00000
98 -0.2764 -0.00000
99 -0.1145 -0.00000
100 -0.0301 0.00000
101 0.0409 0.00000
102 0.1844 0.00000
103 0.2120 0.00000
104 0.2402 0.00000
105 0.2881 0.00000
106 0.3477 0.00000
107 0.4079 0.00000
108 0.4264 0.00000
109 0.4814 0.00000
110 0.5033 0.00000
111 0.5308 0.00000
112 0.5739 0.00000
113 0.6175 0.00000
114 0.6673 0.00000
115 0.7073 0.00000
116 0.7204 0.00000
117 0.7458 0.00000
118 0.7760 0.00000
119 0.8231 0.00000
120 0.8475 0.00000
121 0.8598 0.00000
122 0.8845 0.00000
123 0.9130 0.00000
124 0.9304 0.00000
125 0.9910 0.00000
126 1.0240 0.00000
127 1.0604 0.00000
128 1.0703 0.00000
129 1.0916 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.182 13.540 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.540 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.318 -0.002 0.003 8.449 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.442
-0.001 -0.001 8.449 0.004 -0.005 -18.668 -0.008 0.010
0.011 0.014 0.004 8.441 0.002 -0.008 -18.653 -0.004
0.004 0.006 -0.005 0.002 8.442 0.010 -0.004 -18.654
total augmentation occupancy for first ion, spin component: 1
7.269 -3.082 0.022 -0.196 -0.113 0.003 -0.030 -0.018
-3.082 1.332 -0.016 0.158 0.083 -0.002 0.017 0.010
0.022 -0.016 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.196 0.158 -0.005 1.600 -0.006 0.005 0.128 0.002
-0.113 0.083 0.003 -0.006 1.595 -0.006 0.002 0.128
0.003 -0.002 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3072.39591 5675.97942 6528.96117 1123.63915 1081.49347 -956.05449
Hartree 5137.71049 7704.91903 8769.87497 898.67563 918.04392 -912.87878
E(xc) -724.21614 -723.71958 -724.27354 0.66117 0.41150 0.01550
Local -10190.29405-15343.97926-17303.58084 -1979.77134 -1986.04423 1881.57755
n-local -63.38208 -63.63363 -66.18557 0.55295 0.40717 1.08454
augment 10.01043 9.33044 11.86007 -2.16127 -0.59258 -0.51454
Kinetic 2734.80186 2718.70944 2758.99558 -42.97463 -13.91113 -12.87108
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.2108213 -9.6313868 -11.5854059 -1.3783440 -0.1918755 0.3587087
in kB -1.8177274 -1.7145766 -2.0624305 -0.2453724 -0.0341576 0.0638572
external PRESSURE = -1.8649115 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.949E+02 -.167E+02 0.116E+03 -.935E+02 0.165E+02 -.112E+03 -.136E+01 0.296E+00 -.344E+01 0.295E-03 0.124E-03 0.143E-04
-.210E+02 0.128E+03 -.807E+02 0.193E+02 -.125E+03 0.800E+02 0.173E+01 -.246E+01 0.782E+00 0.289E-03 0.565E-04 0.565E-04
-.345E+02 -.361E+00 0.468E+02 0.322E+02 0.234E+01 -.464E+02 0.218E+01 -.195E+01 -.369E+00 0.232E-03 0.120E-03 -.147E-04
-.701E+02 -.610E+01 0.126E+03 0.689E+02 0.459E+01 -.123E+03 0.119E+01 0.148E+01 -.324E+01 0.577E-04 0.123E-03 0.110E-03
0.701E+02 0.559E+02 -.711E+02 -.671E+02 -.561E+02 0.705E+02 -.301E+01 0.207E+00 0.771E+00 0.180E-03 0.912E-04 0.684E-05
0.115E+03 0.937E+02 0.757E+02 -.112E+03 -.935E+02 -.749E+02 -.294E+01 -.219E+00 -.830E+00 0.180E-03 0.105E-03 0.112E-03
0.161E+02 0.214E+02 -.377E+01 -.125E+02 -.216E+02 0.377E+01 -.357E+01 0.168E+00 -.360E-02 0.247E-03 0.110E-03 0.448E-04
0.171E+02 -.330E+02 0.587E+02 -.160E+02 0.293E+02 -.597E+02 -.110E+01 0.376E+01 0.923E+00 0.282E-03 0.688E-04 0.103E-03
0.177E+03 -.127E+03 -.127E+02 -.179E+03 0.129E+03 0.134E+02 0.237E+01 -.202E+01 -.630E+00 0.291E-03 0.456E-03 -.282E-05
0.937E+02 0.763E+02 -.135E+03 -.941E+02 -.771E+02 0.137E+03 0.406E+00 0.886E+00 -.220E+01 -.195E-03 0.230E-04 0.320E-03
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0.975E+01 0.550E+02 0.788E+02 -.122E+02 -.530E+02 -.798E+02 0.247E+01 -.197E+01 0.944E+00 0.307E-05 0.140E-03 0.135E-03
-.235E+03 0.109E+02 -.194E+02 0.239E+03 -.108E+02 0.202E+02 -.332E+01 0.413E-01 -.845E+00 -.193E-03 0.393E-03 -.260E-04
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-.128E+02 -.181E+03 0.183E+02 0.121E+02 0.183E+03 -.192E+02 0.720E+00 -.147E+01 0.924E+00 0.142E-03 -.154E-03 0.193E-03
0.116E+03 -.187E+03 -.279E+03 -.141E+03 0.185E+03 0.308E+03 0.250E+02 0.150E+01 -.286E+02 0.371E-03 0.148E-03 0.248E-04
0.150E+03 -.246E+01 0.468E+02 -.149E+03 -.762E+01 -.578E+02 -.101E+01 0.101E+02 0.110E+02 0.507E-03 0.323E-03 0.676E-04
-.118E+01 -.255E+03 -.165E+03 -.278E+02 0.247E+03 0.183E+03 0.290E+02 0.811E+01 -.177E+02 0.254E-03 0.121E-04 -.192E-04
0.911E+02 -.239E+03 0.243E+03 -.127E+03 0.251E+03 -.251E+03 0.355E+02 -.123E+02 0.796E+01 0.408E-03 -.141E-04 0.707E-04
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-.207E+03 0.185E+03 0.206E+03 0.241E+03 -.196E+03 -.192E+03 -.335E+02 0.102E+02 -.142E+02 -.752E-04 0.161E-03 0.166E-03
0.132E+03 0.639E+02 -.547E+02 -.132E+03 -.655E+02 0.553E+02 -.266E+00 0.157E+01 -.645E+00 0.122E-03 0.165E-03 0.262E-03
0.106E+03 0.133E+03 0.161E+03 -.104E+03 -.149E+03 -.158E+03 -.240E+01 0.154E+02 -.254E+01 0.611E-04 0.149E-03 -.246E-04
0.211E+03 -.302E+02 -.703E+02 -.211E+03 0.206E+02 0.796E+02 -.278E+00 0.964E+01 -.936E+01 -.268E-03 0.219E-03 -.186E-04
-.115E+03 -.100E+03 -.420E+02 0.115E+03 0.101E+03 0.421E+02 -.609E+00 -.787E+00 -.808E-01 0.147E-03 0.158E-03 -.117E-03
-.863E+02 -.132E+03 0.179E+03 0.787E+02 0.145E+03 -.178E+03 0.766E+01 -.132E+02 -.488E+00 0.527E-04 0.588E-04 0.722E-04
-.176E+03 -.945E+02 -.126E+03 0.165E+03 0.984E+02 0.137E+03 0.101E+02 -.397E+01 -.111E+02 -.324E-03 -.139E-04 -.162E-03
0.213E+02 0.432E+02 0.690E+02 -.214E+02 -.470E+02 -.726E+02 0.922E-01 0.384E+01 0.360E+01 0.761E-04 0.167E-04 -.189E-04
0.668E+02 -.538E+02 0.447E+02 -.704E+02 0.573E+02 -.464E+02 0.361E+01 -.352E+01 0.163E+01 0.564E-04 0.393E-04 -.306E-05
-.378E+02 -.851E+02 -.292E+02 0.435E+02 0.904E+02 0.278E+02 -.578E+01 -.539E+01 0.144E+01 0.644E-04 0.165E-04 -.119E-04
0.380E+01 0.725E+02 0.262E+02 -.428E+01 -.765E+02 -.297E+02 0.484E+00 0.404E+01 0.350E+01 0.840E-04 0.148E-04 0.213E-04
0.132E+02 0.442E+02 -.726E+02 -.151E+02 -.460E+02 0.774E+02 0.184E+01 0.179E+01 -.474E+01 0.776E-04 0.714E-05 0.152E-04
-.514E+02 0.158E+02 -.320E+02 0.566E+02 -.148E+02 0.327E+02 -.522E+01 -.102E+01 -.653E+00 0.546E-04 0.109E-04 0.980E-05
-.491E+02 -.355E+02 0.778E+01 0.539E+02 0.381E+02 -.777E+01 -.478E+01 -.250E+01 -.283E-01 0.475E-04 0.231E-04 -.965E-05
0.410E+01 0.316E+02 0.666E+02 -.433E+01 -.347E+02 -.709E+02 0.205E+00 0.306E+01 0.438E+01 0.563E-04 0.436E-04 0.123E-04
-.370E+01 0.310E+02 -.442E+02 0.373E+01 -.344E+02 0.486E+02 -.620E-01 0.335E+01 -.435E+01 0.530E-04 0.416E-04 -.219E-04
-.715E+02 -.918E+02 -.361E+02 0.779E+02 0.968E+02 0.376E+02 -.641E+01 -.503E+01 -.145E+01 -.270E-05 -.395E-04 -.195E-04
-.719E+02 -.474E+02 0.709E+02 0.791E+02 0.489E+02 -.746E+02 -.721E+01 -.146E+01 0.371E+01 0.118E-03 0.135E-05 -.911E-05
0.305E+02 -.470E+02 -.379E+02 -.308E+02 0.489E+02 0.403E+02 0.309E+00 -.192E+01 -.241E+01 0.272E-04 0.682E-04 0.256E-04
0.526E+02 -.356E+02 0.374E+02 -.542E+02 0.367E+02 -.398E+02 0.158E+01 -.110E+01 0.242E+01 -.837E-05 0.831E-04 -.967E-05
0.329E+02 0.507E+02 -.234E+02 -.337E+02 -.537E+02 0.236E+02 0.820E+00 0.299E+01 -.285E+00 -.245E-04 -.290E-04 0.433E-04
0.280E+01 -.329E+01 -.555E+02 -.136E+01 0.428E+01 0.580E+02 -.144E+01 -.992E+00 -.255E+01 0.249E-04 0.182E-04 0.642E-04
-.178E+02 0.497E+02 -.141E+02 0.206E+02 -.506E+02 0.148E+02 -.284E+01 0.907E+00 -.778E+00 0.110E-03 -.377E-04 0.668E-04
0.401E+02 0.566E+02 -.514E+01 -.421E+02 -.588E+02 0.577E+01 0.205E+01 0.225E+01 -.629E+00 -.340E-04 -.709E-04 0.498E-04
-.342E+02 -.109E+02 0.611E+02 0.398E+02 0.142E+02 -.641E+02 -.564E+01 -.332E+01 0.298E+01 0.236E-03 0.134E-03 -.124E-03
0.840E+02 0.112E+01 0.623E+02 -.901E+02 0.312E+00 -.659E+02 0.602E+01 -.143E+01 0.363E+01 -.221E-03 0.645E-04 -.149E-03
0.340E+02 -.777E+02 -.370E+02 -.341E+02 0.844E+02 0.396E+02 0.647E-01 -.673E+01 -.261E+01 -.392E-04 0.607E-04 0.775E-05
0.840E+02 0.414E+01 0.469E+02 -.889E+02 -.502E+01 -.521E+02 0.487E+01 0.884E+00 0.524E+01 -.756E-04 0.313E-04 -.221E-04
0.180E+02 -.343E+02 0.684E+02 -.207E+02 0.374E+02 -.717E+02 0.273E+01 -.306E+01 0.328E+01 0.189E-04 0.439E-04 0.165E-04
-.839E+02 -.461E+01 0.443E+02 0.890E+02 0.512E+01 -.458E+02 -.508E+01 -.518E+00 0.144E+01 0.198E-05 0.409E-04 0.271E-04
-.310E+02 0.102E+03 -.193E+02 0.306E+02 -.110E+03 0.173E+02 0.439E+00 0.781E+01 0.203E+01 0.347E-05 0.295E-04 0.101E-04
0.348E+02 -.130E+02 0.318E+02 -.377E+02 0.163E+02 -.353E+02 0.278E+01 -.325E+01 0.346E+01 0.555E-04 0.216E-04 0.907E-05
0.108E+02 -.864E+01 -.750E+02 -.110E+02 0.108E+02 0.797E+02 0.278E+00 -.224E+01 -.481E+01 0.418E-04 0.123E-04 -.128E-04
0.435E+02 0.635E+02 -.204E+02 -.459E+02 -.682E+02 0.207E+02 0.258E+01 0.468E+01 -.215E+00 0.448E-04 0.190E-04 0.967E-05
0.368E+02 0.768E+02 0.163E+02 -.382E+02 -.820E+02 -.166E+02 0.142E+01 0.518E+01 0.332E+00 0.382E-04 0.113E-04 0.210E-04
0.357E+02 -.681E+01 0.685E+02 -.372E+02 0.914E+01 -.731E+02 0.143E+01 -.233E+01 0.460E+01 0.342E-04 0.320E-04 0.972E-05
0.573E+02 0.463E+01 -.230E+02 -.603E+02 -.241E+01 0.269E+02 0.304E+01 -.221E+01 -.387E+01 0.402E-04 0.255E-04 0.274E-04
-.228E+02 0.127E+03 -.135E+02 0.236E+02 -.135E+03 0.134E+02 -.835E+00 0.826E+01 0.936E-01 0.962E-05 -.344E-05 0.185E-04
0.157E+02 0.308E+02 0.111E+03 -.189E+02 -.316E+02 -.119E+03 0.319E+01 0.837E+00 0.764E+01 -.333E-04 0.107E-04 -.588E-04
-.577E+02 0.211E+02 -.400E+02 0.590E+02 -.224E+02 0.425E+02 -.137E+01 0.125E+01 -.249E+01 -.307E-04 0.717E-04 -.431E-04
-.702E+02 0.169E+01 0.335E+02 0.721E+02 -.171E+01 -.358E+02 -.197E+01 0.959E-02 0.236E+01 -.492E-04 0.643E-04 0.200E-04
0.112E+02 -.520E+02 -.264E+02 -.129E+02 0.546E+02 0.267E+02 0.169E+01 -.255E+01 -.261E+00 0.585E-04 -.573E-04 -.712E-04
0.846E+00 0.136E+02 -.522E+02 -.190E+01 -.159E+02 0.542E+02 0.104E+01 0.221E+01 -.194E+01 0.470E-04 0.478E-04 -.814E-04
0.250E+02 -.360E+02 0.155E+01 -.280E+02 0.360E+02 -.132E+01 0.298E+01 0.485E-02 -.230E+00 0.796E-04 -.411E-05 -.131E-04
-.230E+02 -.649E+02 0.794E+00 0.240E+02 0.677E+02 -.268E+00 -.102E+01 -.285E+01 -.530E+00 -.467E-05 -.775E-04 -.164E-04
0.187E+02 0.320E+02 0.667E+02 -.223E+02 -.374E+02 -.700E+02 0.355E+01 0.535E+01 0.328E+01 -.189E-04 -.286E-04 -.104E-04
-.895E+02 -.255E+02 0.536E+02 0.962E+02 0.261E+02 -.562E+02 -.665E+01 -.618E+00 0.264E+01 0.469E-04 0.873E-05 0.382E-05
-.787E+02 0.417E+02 -.377E+02 0.832E+02 -.469E+02 0.397E+02 -.448E+01 0.525E+01 -.197E+01 -.211E-03 0.173E-03 -.118E-03
-.676E+02 -.729E+02 0.139E+02 0.712E+02 0.785E+02 -.168E+02 -.357E+01 -.556E+01 0.281E+01 -.186E-03 -.215E-03 0.436E-04
-----------------------------------------------------------------------------------------------
-.427E+02 0.209E+02 0.930E+02 0.270E-12 0.327E-12 0.320E-12 0.426E+02 -.209E+02 -.929E+02 0.457E-02 0.455E-02 0.114E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.75364 10.71294 6.34513 0.000344 0.034624 -0.000555
11.13547 8.53073 8.54145 -0.005219 -0.004181 -0.000666
13.86449 10.44653 6.17855 -0.047575 0.029170 -0.022524
17.50371 6.94281 4.63244 0.024325 -0.032545 0.004755
15.61025 7.73657 6.95028 0.002686 -0.026268 0.091907
15.19619 4.94908 4.00953 -0.005301 -0.005053 0.000153
10.18497 10.04933 8.01148 0.010863 0.013831 -0.005676
12.39484 11.58203 6.27463 0.030110 0.058017 -0.012915
7.02825 9.72138 8.35023 0.035277 0.004251 -0.014702
5.35908 8.06195 10.20057 0.004042 0.004312 0.007295
6.90691 6.74812 7.86220 -0.001050 -0.008111 0.001419
17.37973 7.59823 6.39216 -0.067734 -0.011803 0.076324
17.02267 5.16148 4.36346 0.010729 0.001106 -0.016066
19.34760 10.00816 6.89451 0.034414 0.050035 -0.020029
19.07939 12.18683 8.95595 0.048472 0.011309 -0.050839
18.16492 12.70540 6.11543 -0.001866 0.020455 0.015899
10.28497 11.25416 9.13988 0.013633 0.015314 0.004533
8.59939 9.60713 7.89118 -0.035398 -0.003529 0.008512
12.45723 12.44816 7.71518 -0.034742 0.053553 -0.061207
12.40926 12.59483 4.95255 -0.015618 0.064417 0.031296
18.24257 6.62467 7.41227 0.129743 -0.010445 -0.033975
18.03541 9.11306 6.46275 -0.023319 -0.079299 0.008193
17.47642 4.38778 5.77813 -0.003134 0.014278 0.004633
17.91506 4.42451 3.16444 0.007272 0.006019 0.018591
6.43944 8.14818 8.82224 -0.004051 -0.003869 -0.003682
6.94373 6.99267 6.15753 0.010513 0.002060 -0.000412
3.93297 9.02737 10.09338 0.002653 0.007693 0.007744
18.88113 11.63060 7.29756 0.007217 0.006345 0.049805
18.50009 12.31584 4.47190 0.043170 0.004411 -0.034132
20.66389 12.58503 9.50381 -0.058292 -0.023592 0.004173
10.74558 9.90389 5.59488 0.009214 0.015555 -0.005340
10.00370 11.45210 6.01420 -0.072341 -0.001957 -0.009120
10.99762 11.89866 8.94319 -0.015999 -0.015467 0.005470
11.03533 7.71054 7.81448 0.000114 -0.004097 -0.002555
10.75555 8.16930 9.50911 0.000068 0.001962 -0.000851
12.20651 8.75030 8.66556 0.010012 -0.000019 -0.000485
14.83228 10.96968 6.17840 0.001284 0.082589 -0.017806
13.81877 9.81730 5.27607 -0.025093 0.036620 -0.009961
13.86586 9.78016 7.04836 -0.031439 -0.015707 0.057002
13.22026 13.03003 7.86206 -0.019777 0.004568 0.009696
13.27318 12.75024 4.53663 -0.066887 0.018065 0.013135
6.85638 10.63573 9.51943 0.001481 0.001659 -0.000504
6.26432 10.25420 7.18402 0.003539 -0.002360 -0.000336
4.97332 6.62795 10.32293 0.002369 -0.003401 0.004688
6.05092 8.54989 11.42868 -0.000074 0.001574 -0.005798
8.28491 6.31467 8.23578 -0.001777 0.000318 -0.002101
5.91303 5.68011 8.16760 -0.001130 0.000556 0.000455
7.73626 7.47542 5.73988 -0.007718 -0.004950 0.003353
6.08952 7.20945 5.64907 -0.008452 0.001830 -0.004126
3.92796 9.98003 10.44829 0.001983 -0.005970 -0.003014
3.25368 8.90891 9.34608 -0.001298 -0.002584 -0.002041
16.91949 7.57877 3.94493 0.004900 0.009968 0.030994
18.56193 7.04574 4.33774 0.040968 -0.008036 -0.044104
18.17410 5.68472 7.14746 0.042449 -0.072866 0.020485
15.06267 8.37745 6.25491 -0.043538 -0.017501 -0.058256
15.55249 8.20478 7.94952 0.016402 -0.119682 -0.112690
15.08863 6.76759 6.98592 0.119301 -0.030654 0.060836
14.91742 3.88634 3.94105 0.006861 0.001641 -0.000465
14.91689 5.43141 3.05926 -0.006293 0.000618 -0.000669
14.58442 5.40544 4.80236 0.001982 -0.000285 -0.000416
17.56380 3.42185 5.74399 0.005739 -0.013691 -0.003628
17.51807 4.34104 2.28470 -0.009049 -0.002585 -0.020527
20.00989 9.43594 8.10356 -0.001525 -0.007752 0.007662
20.29955 10.00354 5.74357 -0.011333 -0.008704 0.012085
18.25298 13.42606 9.05114 -0.010549 0.022126 -0.001941
18.58773 11.12660 9.87577 -0.009642 -0.033616 0.028360
16.67181 12.69095 6.22686 -0.000755 0.003595 0.002793
18.67540 14.08395 6.38216 -0.010024 -0.025384 -0.004653
18.00735 11.55212 4.01707 -0.033795 -0.024825 -0.017093
19.44681 12.39169 4.10509 -0.016039 0.001996 0.016202
21.30322 11.83810 9.76664 0.005933 0.013452 -0.003965
21.17172 13.36434 9.09214 0.017764 0.010900 0.001381
-----------------------------------------------------------------------------------
total drift: -0.005648 -0.030857 0.041288
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4064471120 eV
energy without entropy= -383.4468531581 energy(sigma->0) = -383.41991579
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.495 0.013 2.179
2 0.672 1.505 0.017 2.194
3 0.674 1.512 0.017 2.203
4 0.672 1.493 0.013 2.178
5 0.673 1.511 0.017 2.202
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.335 1.961
8 0.673 0.964 0.319 1.955
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.668 0.963 0.336 1.967
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.237 1.897
16 0.679 0.979 0.239 1.897
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.948 0.010 4.201
20 1.246 2.941 0.011 4.197
21 1.245 2.947 0.011 4.203
22 1.236 2.973 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.237 0.014 3.213
30 0.963 2.236 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.163 0.002 0.000 0.165
40 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.164 0.002 0.000 0.166
56 0.160 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.79 3.04 91.94
total amount of memory used by VASP MPI-rank0 1508474. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 318.815
User time (sec): 313.980
System time (sec): 4.835
Elapsed time (sec): 318.927
Maximum memory used (kb): 2873652.
Average memory used (kb): N/A
Minor page faults: 259714
Major page faults: 0
Voluntary context switches: 3685